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ChemSpider 2D Image | 3-Butoxy-2-cyclohexen-1-one | C10H16O2

3-Butoxy-2-cyclohexen-1-one

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID77068

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16493-04-2 [RN]
240-557-9 [EINECS]
2-Cyclohexen-1-one, 3-butoxy- [ACD/Index Name]
3-Butoxy-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Butoxy-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Butoxy-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-Butoxycyclohex-2-en-1-one
MFCD00190682 [MDL number]
[16493-04-2] [RN]
1-Butoxy-3-oxocyclohex-2-ene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08102 [DBID]
ZINC04284657 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 280.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 121.1±17.8 °C
    Index of Refraction: 1.469
    Molar Refractivity: 47.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.31
    ACD/KOC (pH 5.5): 278.88
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.31
    ACD/KOC (pH 7.4): 278.88
    Polar Surface Area: 26 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 32.5±5.0 dyne/cm
    Molar Volume: 171.8±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0255  (Modified Grain method)
    Subcooled liquid VP: 0.0347 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1319
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1607.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.280E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -3.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4354
   Biowin2 (Non-Linear Model)     :   0.1948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0946  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5449
   Biowin6 (MITI Non-Linear Model):   0.6085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5660
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.63 Pa (0.0347 mm Hg)
  Log Koa (Koawin est  ): 5.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-007 
       Octanol/air (Koa) model:  1.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-005 
       Mackay model           :  5.19E-005 
       Octanol/air (Koa) model:  8.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5086 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 3.76E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.19
      Log Koc:  1.209 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.812 (BCF = 6.485)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.1  hours   (6.129 days)
    Half-Life from Model Lake :       1713  hours   (71.39 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.184           1.48         1000       
   Water     32.5            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 404 hr

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